(1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one

C8H10O2 — CID 159932881

IUPAC(1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one
SMILESCC(=O)[C@@]12C[C@@H]1CCC2=O
InChIInChI=1S/C8H10O2/c1-5(9)8-4-6(8)2-3-7(8)10/h6H,2-4H2,1H3/t6-,8-/m0/s1
InChIKeyILDBOMWCWWFOMZ-XPUUQOCRSA-N
MW138.17 g/mol
LogP0.94
Rot. Bonds1

About (1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one

(1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one (PubChem CID 159932881) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one
PubChem CID159932881
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one
SMILESCC(=O)[C@@]12C[C@@H]1CCC2=O
InChIInChI=1S/C8H10O2/c1-5(9)8-4-6(8)2-3-7(8)10/h6H,2-4H2,1H3/t6-,8-/m0/s1
InChIKeyILDBOMWCWWFOMZ-XPUUQOCRSA-N
XLogP0.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione
CID 10060959
2,2,4-triacetylcyclohexane-1,3-dione
CID 90110111
methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 135002807
2-acetyl-2-cyclohex-2-en-1-ylcyclopentan-1-one
CID 86092713
1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone
CID 10657486
1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid
CID 103575080
(1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one
CID 11780945
6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 13215924
1-fluorobicyclo[3.1.1]heptan-2-one
CID 13265793
2-acetyl-2-methylcyclopropan-1-one
CID 58194854
(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 7056542
(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11868836

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one (CID 159932881) is (1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one is CC(=O)[C@@]12C[C@@H]1CCC2=O.
What is the InChIKey of (1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one?
The InChIKey is ILDBOMWCWWFOMZ-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H10O2/c1-5(9)8-4-6(8)2-3-7(8)10/h6H,2-4H2,1H3/t6-,8-/m0/s1.
What are the key properties of (1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one?
(1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one has a molecular weight of 138.17 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 159932881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).